Detailed information for compound 1990996

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 393.457 | Formula: C22H24FN5O
  • H donors: 1 H acceptors: 3 LogP: 3.8 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1F)C(Nc1ncnc2c1CN(CC2)c1ccc(cn1)C)C
  • InChi: 1S/C22H24FN5O/c1-14-4-7-21(24-11-14)28-9-8-19-17(12-28)22(26-13-25-19)27-15(2)16-5-6-20(29-3)18(23)10-16/h4-7,10-11,13,15H,8-9,12H2,1-3H3,(H,25,26,27)
  • InChiKey: DQEIWRKPVLQBJW-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens purinergic receptor P2X, ligand-gated ion channel, 3 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus p2X purinoceptor 4 purinergic receptor P2X, ligand-gated ion channel, 3 397 aa 383 aa 37.1 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus caspase 8 0.0047 0.0543 0.1736
Echinococcus multilocularis caspase 3 0.0077 0.1529 0.4867
Plasmodium vivax ataxin-2 like protein, putative 0.0047 0.0543 0.1724
Echinococcus granulosus caspase 2 0.009 0.1969 0.6355
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0065 0.1131 0.2571
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.007 0.13 0.1261
Schistosoma mansoni jumonji/arid domain-containing protein 0.0062 0.1048 0.1548
Loa Loa (eye worm) RNA binding protein 0.0048 0.0574 0.0531
Loa Loa (eye worm) hypothetical protein 0.025 0.7187 0.7174
Schistosoma mansoni leucyl-tRNA synthetase 0.0046 0.0508 0.0715
Brugia malayi RNA recognition motif domain containing protein 0.0048 0.0574 0.0574
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0065 0.1131 0.2571
Trypanosoma cruzi metacaspase 5, putative 0.0047 0.0543 0.1565
Plasmodium vivax hypothetical protein, conserved 0.0046 0.0508 0.1604
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0125 0.3095 1
Echinococcus multilocularis caspase 3, apoptosis cysteine peptidase 0.0124 0.3061 0.9889
Loa Loa (eye worm) hypothetical protein 0.0047 0.0543 0.05
Echinococcus multilocularis caspase 2 0.009 0.1969 0.631
Schistosoma mansoni tar DNA-binding protein 0.0048 0.0574 0.0817
Chlamydia trachomatis leucine--tRNA ligase 0.0046 0.0508 0.5
Echinococcus granulosus acetylcholinesterase 0.0116 0.2805 0.9063
Leishmania major metacaspase, putative 0.0047 0.0543 0.1565
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0106 0.2488 0.8036
Brugia malayi protein ZK524.3 0.0046 0.0508 0.0508
Echinococcus granulosus tar DNA binding protein 0.0048 0.0574 0.1836
Toxoplasma gondii ICE family protease (caspase) p20 domain-containing protein 0.0047 0.0543 0.1725
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.007 0.13 0.1938
Trichomonas vaginalis set domain proteins, putative 0.0251 0.7212 1
Echinococcus granulosus caspase 0.0124 0.3061 0.989
Brugia malayi latrophilin 2 splice variant baaae 0.023 0.6523 0.6523
Trypanosoma brucei methionyl-tRNA synthetase, putative 0.012 0.2932 1
Onchocerca volvulus 0.0044 0.0438 0.0548
Brugia malayi jmjC domain containing protein 0.0062 0.1048 0.1048
Echinococcus multilocularis carboxylesterase 5A 0.0116 0.2805 0.9051
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0106 0.2488 0.2488
Loa Loa (eye worm) hypothetical protein 0.0047 0.0543 0.05
Schistosoma mansoni hypothetical protein 0.0106 0.2488 0.3772
Loa Loa (eye worm) hypothetical protein 0.0046 0.0508 0.0465
Loa Loa (eye worm) hypothetical protein 0.0046 0.0508 0.0465
Onchocerca volvulus 0.025 0.7187 0.9964
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0062 0.1048 0.337
Echinococcus multilocularis p2X purinoceptor 4 0.0082 0.1693 0.5405
Schistosoma mansoni caspase-3 (C14 family) 0.0124 0.3061 0.4655
Loa Loa (eye worm) acetylcholinesterase 1 0.0116 0.2805 0.2773
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.007 0.13 0.1938
Echinococcus multilocularis methionine tRNA synthetase 0.012 0.2932 0.9466
Toxoplasma gondii tRNA ligases class I (M) protein 0.0046 0.0508 0.1604
Leishmania major 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.0065 0.1131 0.3643
Plasmodium falciparum methionine--tRNA ligase 0.012 0.2932 1
Schistosoma mansoni jumonji domain containing protein 0.0062 0.1048 0.1548
Schistosoma mansoni caspase-7 (C14 family) 0.0124 0.3061 0.4655
Toxoplasma gondii methionyl-tRNA synthetase 0.012 0.2932 1
Trypanosoma cruzi PAB1-binding protein , putative 0.0047 0.0543 0.1564
Brugia malayi Pre-SET motif family protein 0.022 0.6217 0.6217
Echinococcus granulosus p2X purinoceptor 4 0.0082 0.1693 0.5462
Loa Loa (eye worm) hypothetical protein 0.0116 0.2805 0.2773
Schistosoma mansoni P2X receptor subunit 0.0082 0.1693 0.2545
Echinococcus granulosus GPCR family 2 0.0106 0.2488 0.8036
Trypanosoma brucei metacaspase 0.0047 0.0543 0.1565
Echinococcus multilocularis dna polymerase eta 0.0033 0.01 0.0179
Schistosoma mansoni tar DNA-binding protein 0.0048 0.0574 0.0817
Brugia malayi Carboxylesterase family protein 0.0116 0.2805 0.2805
Loa Loa (eye worm) jmjC domain-containing protein 0.0062 0.1048 0.1007
Trypanosoma brucei metacaspase 5, putative 0.0047 0.0543 0.1565
Loa Loa (eye worm) TAR-binding protein 0.0048 0.0574 0.0531
Toxoplasma gondii LsmAD domain-containing protein 0.0047 0.0543 0.1724
Brugia malayi RNA binding protein 0.0048 0.0574 0.0574
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0062 0.1048 0.3288
Trypanosoma cruzi metacaspase 5, putative 0.0047 0.0543 0.1565
Schistosoma mansoni hypothetical protein 0.0106 0.2488 0.3772
Plasmodium falciparum metacaspase-like protein 0.0047 0.0543 0.0144
Toxoplasma gondii ICE family protease (caspase) p20 domain-containing protein 0.0047 0.0543 0.1725
Plasmodium vivax metacaspase 1, putative 0.0047 0.0543 0.1725
Schistosoma mansoni tar DNA-binding protein 0.0048 0.0574 0.0817
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0106 0.2488 0.8011
Echinococcus granulosus lysine specific demethylase 5A 0.0062 0.1048 0.337
Plasmodium vivax methionine--tRNA ligase, putative 0.0046 0.0508 0.1604
Echinococcus granulosus apoptotic protease activating factor 1 0.0044 0.0438 0.1395
Echinococcus granulosus caspase 3 apoptosis cysteine peptidase 0.0124 0.3061 0.989
Plasmodium falciparum ataxin-2 like protein, putative 0.0047 0.0543 0.0143
Echinococcus granulosus caspase 3 0.0077 0.1529 0.493
Trypanosoma brucei Metacaspase-4 0.0047 0.0543 0.1565
Schistosoma mansoni hypothetical protein 0.0106 0.2488 0.3772
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0336 1 1
Echinococcus granulosus 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0065 0.1131 0.3641
Echinococcus granulosus p2X purinoceptor 4 0.0082 0.1693 0.5462
Schistosoma mansoni hypothetical protein 0.0044 0.0438 0.0606
Brugia malayi MH2 domain containing protein 0.0258 0.744 0.744
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.007 0.13 0.4116
Echinococcus multilocularis acetylcholinesterase 0.0116 0.2805 0.9051
Loa Loa (eye worm) hypothetical protein 0.0116 0.2805 0.2773
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.0057 0.0864 0.0823
Loa Loa (eye worm) transcription factor SMAD2 0.0258 0.744 0.7428
Brugia malayi Calcitonin receptor-like protein seb-1 0.0336 1 1
Treponema pallidum leucyl-tRNA synthetase 0.0046 0.0508 0.5
Trypanosoma cruzi metacaspase, putative 0.0047 0.0543 0.1565
Echinococcus granulosus acetylcholinesterase 0.0116 0.2805 0.9063
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0125 0.3095 1
Brugia malayi hypothetical protein 0.025 0.7187 0.7187
Echinococcus multilocularis methionyl tRNA synthetase, cytoplasmic 0.0046 0.0508 0.1518
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.007 0.13 0.4116
Brugia malayi ImpB/MucB/SamB family protein 0.0033 0.01 0.01
Plasmodium vivax hypothetical protein, conserved 0.0047 0.0543 0.1725
Loa Loa (eye worm) carboxylesterase 0.0116 0.2805 0.2773
Echinococcus multilocularis 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0065 0.1131 0.3562
Schistosoma mansoni tar DNA-binding protein 0.0048 0.0574 0.0817
Leishmania major hypothetical protein, conserved 0.0047 0.0543 0.1564
Mycobacterium tuberculosis Methionyl-tRNA synthetase MetS (MetRS) (methionine--tRNA ligase) 0.012 0.2932 1
Trypanosoma cruzi PAB1-binding protein , putative 0.0047 0.0543 0.1564
Schistosoma mansoni P2X receptor subunit 0.0082 0.1693 0.2545
Schistosoma mansoni tar DNA-binding protein 0.0048 0.0574 0.0817
Brugia malayi hypothetical protein 0.0047 0.0543 0.0543
Schistosoma mansoni hypothetical protein 0.0106 0.2488 0.3772
Mycobacterium leprae Probable methionyl-tRNA synthase MetS 0.012 0.2932 0.5
Echinococcus granulosus dna polymerase eta 0.0033 0.01 0.03
Loa Loa (eye worm) hypothetical protein 0.0033 0.01 0.0055
Schistosoma mansoni lipoxygenase 0.0125 0.3095 0.4708
Echinococcus multilocularis p2X purinoceptor 4 0.0082 0.1693 0.5405
Chlamydia trachomatis methionine--tRNA ligase 0.0046 0.0508 0.5
Loa Loa (eye worm) latrophilin receptor protein 2 0.0106 0.2488 0.2454
Schistosoma mansoni P2X receptor subunit 0.0082 0.1693 0.2545
Mycobacterium ulcerans methionyl-tRNA synthetase 0.012 0.2932 1
Schistosoma mansoni DNA polymerase eta 0.0033 0.01 0.0084
Trypanosoma cruzi metacaspase, putative 0.0047 0.0543 0.1565
Trypanosoma cruzi metacaspase, putative 0.0047 0.0543 0.1565
Schistosoma mansoni subfamily C14A unassigned peptidase (C14 family) 0.0047 0.0543 0.0769
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.007 0.13 0.13
Trypanosoma cruzi metacaspase, putative 0.0047 0.0543 0.1565
Wolbachia endosymbiont of Brugia malayi methionyl-tRNA synthetase 0.012 0.2932 1
Loa Loa (eye worm) hypothetical protein 0.0046 0.0508 0.0465
Loa Loa (eye worm) hypothetical protein 0.0336 1 1
Trypanosoma brucei metacaspase MCA3 0.0047 0.0543 0.1565
Trypanosoma cruzi methionyl-tRNA synthetase, putative 0.012 0.2932 1
Echinococcus granulosus p2X purinoceptor 4 0.0082 0.1693 0.5462
Plasmodium falciparum metacaspase 1 0.0047 0.0543 0.0144
Plasmodium vivax methionine--tRNA ligase, putative 0.012 0.2932 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.007 0.13 0.4188
Schistosoma mansoni methionine-tRNA synthetase 0.012 0.2932 0.4457
Loa Loa (eye worm) hypothetical protein 0.023 0.6523 0.6507
Trypanosoma brucei PAB1-binding protein , putative 0.0047 0.0543 0.1564
Treponema pallidum methionyl-tRNA synthetase 0.0046 0.0508 0.5
Echinococcus multilocularis apoptotic protease activating factor 1 0.0044 0.0438 0.1288
Echinococcus granulosus histone lysine methyltransferase setb 0.0032 0.0045 0.0123
Echinococcus multilocularis acetylcholinesterase 0.0116 0.2805 0.9051
Toxoplasma gondii ICE family protease (caspase) p20 domain-containing protein 0.0047 0.0543 0.1725
Loa Loa (eye worm) hypothetical protein 0.0044 0.0438 0.0395
Brugia malayi Latrophilin receptor protein 2 0.0106 0.2488 0.2488
Trypanosoma brucei metacaspase MCA2 0.0047 0.0543 0.1565
Loa Loa (eye worm) hypothetical protein 0.0106 0.2488 0.2454
Loa Loa (eye worm) MH2 domain-containing protein 0.0258 0.744 0.7428
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0048 0.0574 0.0531
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.022 0.6217 0.62
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.007 0.13 0.4188
Schistosoma mansoni caspase-7 (C14 family) 0.009 0.1969 0.2971
Leishmania major leucyl-tRNA synthetase, putative 0.0046 0.0508 0.1442
Schistosoma mansoni lipoxygenase 0.0087 0.1866 0.2811
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0106 0.2488 0.8011
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0106 0.2488 0.8036
Trichomonas vaginalis methionine-tRNA synthetase, putative 0.012 0.2932 0.3582
Echinococcus multilocularis p2X purinoceptor 4 0.0082 0.1693 0.5405
Leishmania major methionyl-tRNA synthetase, putative 0.012 0.2932 1
Brugia malayi TAR-binding protein 0.0048 0.0574 0.0574
Brugia malayi Cell death protein 3 precursor 0.009 0.1969 0.1969
Loa Loa (eye worm) tyrosyl-tRNA synthetase 0.0074 0.1435 0.1397
Loa Loa (eye worm) methionyl-tRNA synthetase 0.012 0.2932 0.29
Echinococcus granulosus carboxylesterase 5A 0.0116 0.2805 0.9063
Schistosoma mansoni 3-hydroxyacyl-CoA dehydrogenase 0.0065 0.1131 0.1677
Brugia malayi jmjC domain containing protein 0.0062 0.1048 0.1048
Echinococcus multilocularis GPCR, family 2 0.0106 0.2488 0.8011
Onchocerca volvulus 0.0074 0.1435 0.194
Brugia malayi hypothetical protein 0.0044 0.0438 0.0438
Brugia malayi Pre-SET motif family protein 0.0032 0.0045 0.0045
Schistosoma mansoni hypothetical protein 0.023 0.6523 1
Echinococcus multilocularis tar DNA binding protein 0.0048 0.0574 0.1734
Brugia malayi Carboxylesterase family protein 0.0116 0.2805 0.2805
Brugia malayi methionyl-tRNA synthetase 0.012 0.2932 0.2932
Schistosoma mansoni methionine-tRNA synthetase 0.0046 0.0508 0.0715
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.007 0.13 0.1938
Loa Loa (eye worm) hypothetical protein 0.009 0.1969 0.1933
Echinococcus multilocularis lysine specific demethylase 5A 0.0062 0.1048 0.3288
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0116 0.2805 0.4261
Echinococcus multilocularis leucyl tRNA synthetase 0.0046 0.0508 0.1518
Echinococcus granulosus methionine tRNA synthetase 0.012 0.2932 0.9473
Onchocerca volvulus 0.0251 0.7212 1
Brugia malayi methionyl-tRNA synthetase 0.0046 0.0508 0.0508
Brugia malayi mucosa associated lymphoid tissue lymphoma translocation protein 1 0.0047 0.0543 0.0543
Plasmodium falciparum ataxin-2 like protein, putative 0.0047 0.0543 0.0143
Schistosoma mansoni jumonji/arid domain-containing protein 0.0062 0.1048 0.1548
Entamoeba histolytica methionyl-tRNA synthetase, putative 0.0046 0.0508 0.5
Echinococcus multilocularis caspase 0.0124 0.3061 0.9889
Schistosoma mansoni P2X receptor subunit 0.0082 0.1693 0.2545
Echinococcus granulosus methionyl tRNA synthetase cytoplasmic 0.0046 0.0508 0.1623
Echinococcus multilocularis caspase 8 0.0047 0.0543 0.1633
Brugia malayi 3-hydroxyacyl-CoA dehydrogenase type II 0.0065 0.1131 0.1131
Onchocerca volvulus Cell death protein 3 homolog 0.009 0.1969 0.2685
Giardia lamblia Methionyl-tRNA synthetase 0.012 0.2932 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 80 nM BindingDB_Patents: Binding Assay. The purinergic receptors P2X2 and P2X3 are expressed in a variety of tissues including various sensory and sympathetic ganglia, such as the dorsal root (DRG), nodose (ND), trigeminal (TG), and superior cervical ganglia (SCG) and also in smooth muscle cells (Burnstock, Trends Pharmacol. Sci. 27:166-76, 2006). In several regions, P2X2 and P2X3 receptors are coexpressed and functional studies have demonstrated the presence of heteromeric P2X2/3 receptors whose properties differ from those of either homomeric receptor. In addition, chimeric P2X2/3 receptors, containing the N-terminal cytoplasmic domain of P2X2 fused to the first transmembrane domain of P2X3 have been described; these chimeric channels retain the pharmacological profile of homomeric P2X3 receptors. ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

Bibliographic References

No literature references available for this target.

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